2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride

C16H22ClNO2S — CID 2976026

IUPAC2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(C)s2)cc1OC.Cl
InChIInChI=1S/C16H21NO2S.ClH/c1-12-4-6-14(20-12)11-17-9-8-13-5-7-15(18-2)16(10-13)19-3;/h4-7,10,17H,8-9,11H2,1-3H3;1H
InChIKeyGWAOUEZZPMHUFC-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.83
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride

2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride (PubChem CID 2976026) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
PubChem CID2976026
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(C)s2)cc1OC.Cl
InChIInChI=1S/C16H21NO2S.ClH/c1-12-4-6-14(20-12)11-17-9-8-13-5-7-15(18-2)16(10-13)19-3;/h4-7,10,17H,8-9,11H2,1-3H3;1H
InChIKeyGWAOUEZZPMHUFC-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyl-2-methoxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668644
2-(2-methoxy-5-methylphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 8851253
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 4715741
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
2-[(3,4-dimethoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046046
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897928
(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42528238

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride (CID 2976026) is 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(C)s2)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The InChIKey is GWAOUEZZPMHUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S.ClH/c1-12-4-6-14(20-12)11-17-9-8-13-5-7-15(18-2)16(10-13)19-3;/h4-7,10,17H,8-9,11H2,1-3H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride has a molecular weight of 327.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 2976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).